Detailed information for compound 1182213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.315 | Formula: C23H31BrCl2N2O
  • H donors: 1 H acceptors: 1 LogP: 5.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CN(CC[C@H]1N1CCC(CC1)c1ccccc1)Cc1ccc(cc1)Br.Cl.Cl
  • InChi: 1S/C23H29BrN2O.2ClH/c24-21-8-6-18(7-9-21)16-25-13-12-22(23(27)17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19;;/h1-9,20,22-23,27H,10-17H2;2*1H/t22-,23-;;/m1../s1
  • InChiKey: BCFFIKQVAUUBRG-TVLOEWINSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0339 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.4594 0.4594
Echinococcus multilocularis acetylcholinesterase 0.0141 0.5007 0.5007
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Echinococcus granulosus carboxylesterase 5A 0.0141 0.5007 0.5007
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Echinococcus multilocularis geminin 0.0186 0.6777 0.6777
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0339 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0141 0.5007 0.5007
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0339 0.0339
Schistosoma mansoni gliotactin 0.0024 0.0339 0.0339
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0339 0.0339
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0048 0.1317 0.1317
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0339 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0339 0.0339
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0339 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0339 0.0339
Echinococcus multilocularis acetylcholinesterase 0.0141 0.5007 0.5007
Echinococcus multilocularis neuroligin 0.0024 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Loa Loa (eye worm) carboxylesterase 0.0141 0.5007 0.5007
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0707 0.0707
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0339 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0339 0.0339
Echinococcus multilocularis carboxylesterase 5A 0.0141 0.5007 0.5007
Schistosoma mansoni acetylcholinesterase 0.0024 0.0339 0.0339
Echinococcus granulosus acetylcholinesterase 0.0141 0.5007 0.5007
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0339 0.0339
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0339 0.0339
Echinococcus granulosus neuroligin 0.0024 0.0339 0.0339
Brugia malayi Carboxylesterase family protein 0.0024 0.0339 0.0339
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1317 0.1317
Echinococcus granulosus geminin 0.0186 0.6777 0.6777
Loa Loa (eye worm) hypothetical protein 0.0033 0.0707 0.0707
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Brugia malayi MH2 domain containing protein 0.0131 0.4594 0.4594
Echinococcus granulosus acetylcholinesterase 0.0141 0.5007 0.5007
Brugia malayi Carboxylesterase family protein 0.0141 0.5007 0.5007
Schistosoma mansoni hypothetical protein 0.0186 0.6777 0.6777
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0339 0.0339
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.5007 0.5007
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0339 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0339 0.0339
Brugia malayi hypothetical protein 0.0024 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0141 0.5007 0.5007
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0339 0.0339
Schistosoma mansoni hypothetical protein 0.0033 0.0707 0.0707
Brugia malayi Carboxylesterase family protein 0.0141 0.5007 0.5007
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0339 0.0339
Schistosoma mansoni hypothetical protein 0.0186 0.6777 0.6777
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1317 0.1317
Loa Loa (eye worm) carboxylesterase 0.0024 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0141 0.5007 0.5007
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0339 0.0339
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.4594 0.4594
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0339 0.0339
Loa Loa (eye worm) carboxylesterase 0.0024 0.0339 0.0339
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1317 0.1317
Loa Loa (eye worm) hypothetical protein 0.0024 0.0339 0.0339

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 310 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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